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AURORAFEINCHEMIE-ZINC04083908

 MMsINC code: MMs00467608
Type: Neutral
Formula: C20H29N3O4S
SMILES:   S(CCC(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C20H29N3O4S/c1-28-12-9-17(20(26)27)22-18(24)15-7-10-23(11-8-15)19(25)16(21)13-14-5-3-2-4-6-14/h2-6,15-17H,7-13,21H2,1H3,(H,22,24)(H,26,27)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.535 g/mol  logS: -2.84877  SlogP: 1.11747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973829  Sterimol/B1: 2.20261  Sterimol/B2: 5.30757  Sterimol/B3: 5.37166
  Sterimol/B4: 7.38263  Sterimol/L: 19.2031 
 
 Surface and Volume Properties
  Accessible surface: 699.033  Positive charged surface: 439.316  Negative charged surface: 259.716  Volume: 389
  Hydrophobic surface: 474.596  Hydrophilic surface: 224.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.